Related papers: Atomistic modelling of the Shape Memory Effect
Multicomponent nitrides are a hot research topic in the search of hard coatings. The effect of substitutions on the phase stabilities, magnetic, and elastic properties of $Al_{1-x-y}Cr_{x}Ti_{y}N$ $(0\leq x,y\leq1)$ was studied using first…
In this paper we consider a class of (2+1)D schematic models with four-fermion interactions that are effectively used in studying condensed-matter systems with planar crystal structure, and especially graphene. Symmetry breaking in these…
The exploration of solid-solid phase transition suffers from the uncertainty of how atoms in two crystal structures match. We devised a theoretical framework to describe and classify crystal-structure matches (CSM). Such description fully…
Metal coordination is ubiquitous in Nature and central in many applications ranging from nanotechnology to catalysis and environmental chemistry. Complex formation results from the subtle interplay between different thermodynamic, kinetic,…
In a magnetic shape memory alloy system, we vary composition following phenomenological arguments to tune macroscopic properties. We achieve significantly higher shift in austenite to martensitic phase transition temperature with magnetic…
Crystallization of supersaturated liquids usually starts by heterogeneous nucleation. Mounting evidence shows that even homogeneous nucleation in simple liquids takes place in two steps; first a dense amorphous precursor forms, and the…
In their ground states, atomic nuclei are quantum Fermi liquids. At finite temperatures and low densities, these nuclei may undergo a phase change similar to, but substantially different from, a classical liquid gas phase transition. As in…
Classical atomistic simulations based on interatomic potentials resolve lattice instabilities, defect nucleation, and microstructure evolution with high fidelity, but their accessible system sizes remain far below those required for…
Simulation results for head-on collisions of equal-sized spherical polymer nanodroplets using molecular dynamics are presented. Elastic behavior of an initial compressed phase for the colliding droplets is analyzed. Deformations and contact…
Ultra-precision machining of metals, the breaking of nanowires under tensile stress and fracture of nanoscale materials are examples of technologically important processes which are both extremely difficult and costly to investigate…
Higher-form symmetries are a valuable tool for classifying topological phases of matter. However, emergent higher-form symmetries in interacting many-body quantum systems are not typically exact due to the presence of topological defects.…
A general formulation is presented to derive the equation of motion and to demonstrate thermodynamic consistency for several classes of phase field models at once. It applies to models with a conserved phase field, describing either uniform…
First, we present a two-dimensional lattice gas model with anisotropic interactions which explains the experimentally observed transition from a dominant c(2x2) ordering of the CdTe(001) surface to a local (2x1) arrangement of the Cd atoms…
Recent advances in scanning transmission electron microscopy (STEM) allow to observe solid-state transformations and reactions in materials induced by thermal stimulus or electron beam on the atomic level. However, despite the rate at which…
Using a modified Lennard-Jones model for elliptic particles and spherical impurities, we present results of molecular dynamics simulation in two dimensions. In one-component systems of elliptic particles, we find an orientation phase…
Some features of hot and dense gas of quarks which are considered as the quasi-particles of the model Hamiltonian with four-fermion interaction are studied. Being adapted to the Nambu-Jona-Lasinio model this approach allows us to…
State-of-the-art simulations of high-energy nuclear collisions rely on hybrid setups, involving in particular a pre-equilibrium stage to let the system evolve from a far-from-equilibrium initial condition towards a near-equilibrated state…
The optical properties of molecules close to plasmonic nanostructures greatly differ from their isolated molecule counterparts. To theoretically investigate such systems in a Quantum Chemistry perspective, one has to take into account that…
Quantum shape-phase transitions in finite nuclei are considered in the framework of the interacting boson model. Critical-point Hamiltonians for first- and second-order transitions are identified by resolving them into intrinsic and…
Detailed description of nuclei necessitates model Hamiltonians which break most dynamical symmetries. Nevertheless, generalized notions of partial and quasi dynamical symmetries may still be applicable to selected subsets of states, amidst…